3-(4-Nitrophenyl)-1-phenylprop-2-en-1-one

HCID 14654

Notes Reactions

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Basic information

CAS: 1222-98-6
Standard SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: WDZGGAFMGIOIQS-UHFFFAOYSA-N
Molecular formula: C15H11NO3
Average molar mass: 253.25 g/mol
Monoisotopic mass: 253.07389321

Names & identifiers

Preferred name: 3-(4-Nitrophenyl)-1-phenylprop-2-en-1-one
IUPAC: 3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
English name: 4-Nitrochalcone
Molecular formula: C15H11NO3
Molecular weight: 253.25

Names & synonyms

3-(4-nitrophenyl)-1-phenylprop-2-en-1-oneDTXSID50859601RefChem:1066914DTXCID308097854-nitrobenzalacetophenoneSCHEMBL521696WDZGGAFMGIOIQS-UHFFFAOYSA-N2-(4-Nitrobenzylidene)acetophenoneAKOS0049054153-(4-Nitro-phenyl)-1-phenyl-propenoneDB-041659N0839

Show more names

4-nitrocalone4-nitro-chalcon4-Nitrochalcone4-Nitrochalcone>4-Nitrochalcone,99%trans-4-Nitrochalcone4-Nitrochalcone, 99% 25GR4-Nitrostyrylphenyl ketonep-nitrobenzylideneacetophenoneβ-(4-Nitrophenyl)acrylophenone

3-(4-nitrophenyl)-1-phenyl-prop-2-en-1-oneD952463-(4-nitro-phenyl)-1-phenyl-prop-2-en-1-one

Database identifiers

CAS: 1222-98-6
PubChem CID: 14654
DTXSID: DTXSID50859601

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 345

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 158 · 158-160 °C (lit.)
Boiling point: 396.45 °C · 396.45°C (rough estimate)
Density: 1.1934 · 1.1934 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
form: powder to crystal
color: Light orange to Yellow to Green
BRN: 400543 · 400543
InChI: 1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+
InChIKey: WDZGGAFMGIOIQS-DHZHZOJOSA-N
SMILES: [O-][N+](=O)c1ccc(\C=C\C(=O)c2ccccc2)cc1
CAS DataBase Reference: 1222 · 1222-98-6(CAS DataBase Reference)
FDA UNII: 67 D88ODY · YT67D88ODY
EPA Substance Registry System: 2 · 2-Propen-1-one, 3-(4-nitrophenyl)-1-phenyl- (1222-98-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 2 · 2
RTECS: 7075500 · FL7075500
TSCA: TSCA listed
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
tsca: TSCA listed
rtecs: FL7075500
hs_code: 29147000
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H303-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Nitrochalcone was used in the synthesis of 2,3-dibromo-4-nitrochalcone.

General DescriptionMutagenic activity of 4-nitrochalcone on two strains of Salmonella typhimurium (TA98 and TA100) with and without rat liver microsomal and cytosolic enzymes has been tested.

Upstream & downstream products

Downstream products

2-Propen-1-one, 3- (4-aminophenyl)-1-phenyl-

Suppliers47 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

2 records

New reaction record

HRID 356470As reactantuspto-grants-1998_11

HRID 1003824As reactantuspto-grants-2000_04

Compound notes

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